Compound Detail
CHEMBL410217
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CC(=O)N[C@@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL410217 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VVNAQHKXBHSZIX-WIPVZAJSSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
982.1
MW (Da)
-2.42
ALogP
11
HBA
13
HBD
384.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.54
IC50 3 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | IC50 | 8.71 | 8.71 | 1.9 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 8.69 | 8.69 | 2.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.54 | 8.54 | 2.9 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 7.87 | 7.87 | 13.4 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 7.05 | 7.05 | 88.5 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | IC50 | = | 1.94 | nM | 8.71 | Inhibitory concentration against human Melanocortin 1 receptor (hMC1R) | 9171884 |
| Melanocortin receptor 4 | IC50 | = | 2.03 | nM | 8.69 | Inhibitory concentration against human Melanocortin 4 receptor (hMC4R) | 9171884 |
| Melanocortin receptor 4 | EC50 | = | 2.92 | nM | 8.54 | Effective concentration for intracellular cAMP accumulation in L-cells expressin... | 9171884 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 13.4 | nM | 7.87 | Effective concentration for intracellular cAMP accumulation in L-cells expressin... | 9171884 |
| Melanocortin receptor 3 | EC50 | = | 88.5 | nM | 7.05 | Effective concentration that was able to generate 50% maximal intracellular cAMP... | 9171884 |
| Melanocortin receptor 3 | IC50 | = | 102.0 | nM | 6.99 | Inhibitory concentration against human Melanocortin 3 receptor (hMC3R) | 9171884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171884 | 10.1021/jm960845e | Melanocyte-stimulating hormone receptor | 2 |
| 9171884 | 10.1021/jm960845e | Melanocortin receptor 3 | 2 |
| 9171884 | 10.1021/jm960845e | Melanocortin receptor 4 | 2 |
| 9171884 | 10.1021/jm960845e | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine